Figure 1. The binding mode of NQDI-1 in the active site of the ASK1 catalytic subunit. Hydrogen bonds are shown by the dotted lines.

Accordingly to the in silico modeling results, the mechanism of ASK1 inhibition involves the hydrogen bond formation between carbonyl of NQDI-1 and ASK1 hinge region. These results strongly suggest that the core structure of this class of compounds can be used for the development of more potent and selective inhibitors of ASK1.